LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-262-g0aff26705c-modified)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
# DPD Ionic Fluid

variable    T           equal 1.0
variable    cut_DPD     equal 1.0
variable    seed        equal 165412
variable    lambda      equal 0.25
variable    cut_coul    equal 2.0

#-------------------------------------------------------------------------------
# Initialize LAMMPS run for 3-d periodic
#-------------------------------------------------------------------------------

units                   lj
boundary                p p p # periodic at all axes
atom_style              full
dimension    3

bond_style              none
angle_style             none
dihedral_style          none
improper_style          none

newton on
comm_modify vel yes # store info of ghost atoms btw processors

#-------------------------------------------------------------------------------
# Box creation and configuration
#-------------------------------------------------------------------------------

# Define pair style and coefficients
pair_style dpd/coul/slater/long ${T} ${cut_DPD} ${seed} ${lambda} ${cut_coul}
pair_style dpd/coul/slater/long 1 ${cut_DPD} ${seed} ${lambda} ${cut_coul}
pair_style dpd/coul/slater/long 1 1 ${seed} ${lambda} ${cut_coul}
pair_style dpd/coul/slater/long 1 1 165412 ${lambda} ${cut_coul}
pair_style dpd/coul/slater/long 1 1 165412 0.25 ${cut_coul}
pair_style dpd/coul/slater/long 1 1 165412 0.25 2

read_data data.dpd_coul_slater_long
Reading data file ...
  orthogonal box = (0 0 0) to (5 5 5)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  375 atoms
  reading velocities ...
  375 velocities
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        0       
  special bond factors coul:  0        0        0       
     0 = max # of 1-2 neighbors
     0 = max # of 1-3 neighbors
     0 = max # of 1-4 neighbors
     1 = max # of special neighbors
  special bonds CPU = 0.000 seconds
  read_data CPU = 0.003 seconds

# Enable long range electrostatics solver
kspace_style    pppm       1e-04

# Construct neighbors every steps
neighbor 1.0 bin
neigh_modify every 1 delay 0 check yes

#-------------------------------------------------------------------------------
# Run the simulation
#-------------------------------------------------------------------------------

thermo_style            custom step temp press vol evdwl ecoul elong pe ke fnorm fmax
thermo_modify norm no
thermo                  100

timestep     0.01
run_style    verlet

fix                     1 all nve

run                     1000
PPPM initialization ...
  using 12-bit tables for long-range coulomb (src/kspace.cpp:342)
  G vector (1/distance) = 1.4828454
  grid = 20 20 20
  stencil order = 5
  estimated absolute RMS force accuracy = 7.7240141e-05
  estimated relative force accuracy = 7.7240141e-05
  using double precision FFTW3
  3d grid and FFT values/proc = 24389 8000
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 3
  ghost atom cutoff = 3
  binsize = 1.5, bins = 4 4 4
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair dpd/coul/slater/long, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.359 | 8.359 | 8.359 Mbytes
   Step          Temp          Press          Volume         E_vdwl         E_coul         E_long         PotEng         KinEng         Fnorm           Fmax     
         0   0.9849949      69.271905      125            4673.0443      0             -30.365103      4642.6792      552.58214      646.76798      65.851035    
       100   1.0614027      69.794624      125            4659.0139      0             -31.906319      4627.1075      595.44692      612.94396      60.338653    
       200   0.9422517      68.721098      125            4687.8862      0             -33.81531       4654.0709      528.6032       620.25627      62.726994    
       300   0.8956649      69.323482      125            4721.0824      0             -33.854275      4687.2281      502.46801      670.22699      73.087908    
       400   0.99584547     69.670416      125            4713.9086      0             -30.783633      4683.125       558.66931      607.65881      59.224652    
       500   1.0565931      69.497816      125            4701.2584      0             -26.80545       4674.4529      592.74873      646.18907      71.398122    
       600   1.0071523      70.26222       125            4659.2061      0             -29.98909       4629.217       565.01243      630.00244      58.264115    
       700   1.0507355      67.920078      125            4695.255       0             -32.649209      4662.6058      589.46259      651.80459      70.573524    
       800   0.98561942     68.279591      125            4745.7603      0             -28.98491       4716.7754      552.9325       627.14371      67.196483    
       900   0.96470105     70.742864      125            4706.3605      0             -30.271633      4676.0889      541.19729      644.43036      79.474998    
      1000   1.0204819      70.164419      125            4654.6077      0             -27.797433      4626.8103      572.49035      624.19728      71.825307    
Loop time of 2.10153 on 1 procs for 1000 steps with 375 atoms

Performance: 411128.483 tau/day, 475.843 timesteps/s, 178.441 katom-step/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.1779     | 1.1779     | 1.1779     |   0.0 | 56.05
Bond    | 6.507e-05  | 6.507e-05  | 6.507e-05  |   0.0 |  0.00
Kspace  | 0.74636    | 0.74636    | 0.74636    |   0.0 | 35.51
Neigh   | 0.12903    | 0.12903    | 0.12903    |   0.0 |  6.14
Comm    | 0.039726   | 0.039726   | 0.039726   |   0.0 |  1.89
Output  | 0.00027587 | 0.00027587 | 0.00027587 |   0.0 |  0.01
Modify  | 0.0037596  | 0.0037596  | 0.0037596  |   0.0 |  0.18
Other   |            | 0.004451   |            |       |  0.21

Nlocal:            375 ave         375 max         375 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3613 ave        3613 max        3613 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          62354 ave       62354 max       62354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62354
Ave neighs/atom = 166.27733
Ave special neighs/atom = 0
Neighbor list builds = 65
Dangerous builds = 0

unfix           1

Total wall time: 0:00:02
